(4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C29H31N5O2S — CID 58774509

About (4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

(4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 58774509) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: (4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 58774509
• Molecular Formula: C29H31N5O2S
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.22
• IUPAC Name: (4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: CN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc(OCc6ccccc6)cc5)c34)C2)CC1
• InChI: InChI=1S/C29H31N5O2S/c1-33-13-15-34(16-14-33)29(35)21-7-12-24-25(17-21)37-28-26(24)27(30-19-31-28)32-22-8-10-23(11-9-22)36-18-20-5-3-2-4-6-20/h2-6,8-11,19,21H,7,12-18H2,1H3,(H,30,31,32)
• InChIKey: KXBJHCGDVBXFJH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The IUPAC name of (4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 58774509) is (4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The canonical SMILES for (4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is CN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc(OCc6ccccc6)cc5)c34)C2)CC1.

What is the InChIKey of (4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The InChIKey is KXBJHCGDVBXFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-33-13-15-34(16-14-33)29(35)21-7-12-24-25(17-21)37-28-26(24)27(30-19-31-28)32-22-8-10-23(11-9-22)36-18-20-5-3-2-4-6-20/h2-6,8-11,19,21H,7,12-18H2,1H3,(H,30,31,32).

What are the key properties of (4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

(4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 513.67 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 58774509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).